ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate

C32H32N2O4 — CID 4618074

IUPACethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)N3CCc4ccccc4C3)cc2)C(=O)CC1c1ccccc1
InChIInChI=1S/C32H32N2O4/c1-3-38-32(37)30-22(2)34(29(35)19-28(30)25-10-5-4-6-11-25)20-23-13-15-26(16-14-23)31(36)33-18-17-24-9-7-8-12-27(24)21-33/h4-16,28H,3,17-21H2,1-2H3
InChIKeyXBXFFDJTFSWDMZ-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.24
Rot. Bonds6

About ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate

ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 4618074) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
PubChem CID4618074
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Nameethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)N3CCc4ccccc4C3)cc2)C(=O)CC1c1ccccc1
InChIInChI=1S/C32H32N2O4/c1-3-38-32(37)30-22(2)34(29(35)19-28(30)25-10-5-4-6-11-25)20-23-13-15-26(16-14-23)31(36)33-18-17-24-9-7-8-12-27(24)21-33/h4-16,28H,3,17-21H2,1-2H3
InChIKeyXBXFFDJTFSWDMZ-UHFFFAOYSA-N
XLogP5.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 4538971
ethyl 1-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 5013341
ethyl 1-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 3271380
4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid
CID 42759741
ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 5025485
ethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 4272843
ethyl 6-methyl-1-[[3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 42761190
ethyl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 92517496
ethyl 4-(3,4-dichlorophenyl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761305
ethyl 6-methyl-2-oxo-4-phenyl-1-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 3900834
3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 27659652
ethyl 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3507079

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate (CID 4618074) is ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)N3CCc4ccccc4C3)cc2)C(=O)CC1c1ccccc1.
What is the InChIKey of ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is XBXFFDJTFSWDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-3-38-32(37)30-22(2)34(29(35)19-28(30)25-10-5-4-6-11-25)20-23-13-15-26(16-14-23)31(36)33-18-17-24-9-7-8-12-27(24)21-33/h4-16,28H,3,17-21H2,1-2H3.
What are the key properties of ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 4618074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).